ID: ALA190961

Max Phase: Preclinical

Molecular Formula: C16H16O3

Molecular Weight: 256.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cccc(OCCc2ccccc2)c1

Standard InChI:  InChI=1S/C16H16O3/c17-16(18)12-14-7-4-8-15(11-14)19-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,17,18)

Standard InChI Key:  OALSRRFAECYMBO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 256.30

Molecular Weight (Monoisotopic): 256.1099

AlogP: 2.94

#Rotatable Bonds: 6

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.09

CX Basic pKa:

CX LogP: 3.47

CX LogD: 0.36

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.39

References

1. Chen W, Wu H, Hernandez RJ, Mehta AK, Ticku MK, France CP, Coop A..  (2005)  Ethers of 3-hydroxyphenylacetic acid as selective gamma-hydroxybutyric acid receptor ligands.,  15  (13): [PMID:15927467] [10.1016/j.bmcl.2005.05.011]

Source

Source(1):

• Scientific Literature